46497555
  -OEChem-04192403523D

 42 44  0     0  0  0  0  0  0999 V2000
   -4.9898    1.1122   -0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -1.5400   -0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    2.7802    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -0.2120   -0.4190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    0.8018   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    1.2156    0.1286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    1.1505   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -0.1640   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.3731    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    1.9140   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    1.6382    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.5532    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.3670   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    3.3559   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -2.7273    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -3.5410   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    0.6162   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -3.7212    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.3362   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.8414    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    0.3481   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -0.0634   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    2.1142    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    1.1617    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -2.4515   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.7934    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -2.2433   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    3.8661    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    3.5579   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    3.7939   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -2.8679    2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -4.3145   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -4.6351    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.1019   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    2.6037    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -0.6350   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -0.7528   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    3.0680    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.3753    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -2.0559   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -2.7585   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -3.3534   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46497555

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
35
29
23
25
28
42
14
45
10
32
3
19
40
33
27
46
18
24
20
39
26
17
47
36
9
44
1
8
49
5
41
4
31
30
21
48
11
34
22
7
12
37
15
38
43
13
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.02
10 -0.04
11 0.72
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.3
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.06
37 0.15
38 0.15
39 0.15
4 -0.41
5 -0.37
6 -0.51
7 -0.09
8 0.23
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 4 7 8 10 rings
6 17 19 20 22 23 24 rings
6 9 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02C57F1300000002

> <PUBCHEM_MMFF94_ENERGY>
70.6034

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 17903906765828241314
10366900 7 17846497054219444672
105312 117 17531511106546185541
107951 10 17822300046018991619
11552529 35 17487904620964322242
12788726 201 18264192781295187851
13135754 10 17097240370167215595
13402501 40 18342458170406153758
13583140 156 17845089743813043892
14251740 79 18270688545298500106
14659021 117 18050833713581810690
14790565 3 18195246607748298937
15042514 8 18190465059649906523
15463212 79 18041548200588447473
19958102 18 18262230032432000199
21065198 57 18411417341220717576
21133410 171 17187786347027836642
21133410 52 15750069585701543326
21133410 58 16897353811856921870
21279426 13 18267868289494076958
23559900 14 18341889732065335808
23728640 28 18334859476112771939
3298306 158 18119808015138286367
3383291 50 18261673800404184931
4015057 19 18058718229992316385
4073 2 18334858359890461568
4173938 306 18050248640679206272
4403749 210 18056463184090359592
5283173 99 18410570686791173952
5309563 4 17183068483722846986
5364581 5 17980185706895289448
6695519 79 17556869336760384210
9709674 26 18412548738611540846
9981440 41 18261115128227199091

> <PUBCHEM_SHAPE_MULTIPOLES>
481.94
12.51
4.36
1.06
14.35
2.16
-0.2
-4.79
2.01
-3.65
-0.16
-0.03
0.66
2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.73

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$